Compound Detail
CHEMBL5574207
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CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5574207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGNPHBCROHIVEP-QXTIUPHPSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
827.2
MW (Da)
2.98
ALogP
9
HBA
7
HBD
250.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrilysin CHEMBL4073 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 200.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrilysin | IC50 | = | 0.06 | nM | 10.22 | Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fl... | 38214909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38214909 | 10.1021/acs.jmedchem.3c01967 | ADMET | 2 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 38214909 | 10.1021/acs.jmedchem.3c01967 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine